N-((3S,17S)-17-(isoquinolin-7-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methyl-1-(2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)-3,6,9,12-tetraoxapentadecan-15-amide

ID: ALA4164360

PubChem CID: 145958798

Max Phase: Preclinical

Molecular Formula: C54H71N5O9

Molecular Weight: 934.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](c7ccc8ccncc8c7)CC[C@@H]65)C4)c3C2=O)C1=O

Standard InChI:  InChI=1S/C54H71N5O9/c1-53-20-16-39(33-38(53)10-11-40-43-13-12-42(54(43,2)21-17-44(40)53)36-9-8-35-18-22-55-34-37(35)32-36)57(3)48(61)19-24-65-26-28-67-30-31-68-29-27-66-25-23-56-45-7-5-6-41-49(45)52(64)59(50(41)62)46-14-15-47(60)58(4)51(46)63/h5-9,18,22,32,34,38-40,42-44,46,56H,10-17,19-21,23-31,33H2,1-4H3/t38-,39-,40-,42+,43-,44-,46?,53-,54+/m0/s1

Standard InChI Key:  XJIWJPHEXUSFLF-ZSXKPDGPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4164360

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 934.19

Molecular Weight (Monoisotopic): 933.5252

AlogP: 7.50

#Rotatable Bonds: 19

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.92

CX Basic pKa: 5.38

CX LogP: 5.68

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.09

Np Likeness Score: 0.12

References

1. Hatcher JM, Wang ES, Johannessen L, Kwiatkowski N, Sim T, Gray NS..  (2018)  Development of Highly Potent and Selective Steroidal Inhibitors and Degraders of CDK8.,  9  (6): [PMID:29937979] [10.1021/acsmedchemlett.8b00011]

Source

Source(1):

• Scientific Literature